Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach

Rebelo, Patrícia; Pacheco, João G.; Voroshylova, Iuliia V.; Melo, André; Cordeiro, M. Natália D. S.; Delerue–Matos, Cristina

doi:10.1016/j.snb.2020.129112

Cited by 45 publications

(33 citation statements)

References 57 publications

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“…Several studies with the aim to explain the molecular basis of recognition have demonstrated the significance of including all the polymer building blocks in the simulation by illuminating the nature of complex formation and underlying mechanisms [53,54,[160][161][162][163][164][165][166][167][168][169]. Some strategies involved the evaluation of the choice of suitable polymer components such as the type of functional monomer, crosslinker, template or porogen [170][171][172][173][174][175][176] and/or the investigation of the relative stoichiometries between the monomers [172,[175][176][177][178][179][180][181][182][183][184][185][186][187][188] suitable for use in imprinting protocols. A recent example by Rebelo et al [183] reported the development of a MIP-based electrochemical sensor, comprised of a carbon paste electrode modified with MIP microparticles and multi-walled carbon nanotubes, for detection of the antibiotic furazolidone in environmental waters.…”

Section: (A) (B)mentioning

confidence: 99%

“…Some strategies involved the evaluation of the choice of suitable polymer components such as the type of functional monomer, crosslinker, template or porogen [170][171][172][173][174][175][176] and/or the investigation of the relative stoichiometries between the monomers [172,[175][176][177][178][179][180][181][182][183][184][185][186][187][188] suitable for use in imprinting protocols. A recent example by Rebelo et al [183] reported the development of a MIP-based electrochemical sensor, comprised of a carbon paste electrode modified with MIP microparticles and multi-walled carbon nanotubes, for detection of the antibiotic furazolidone in environmental waters. The group employed MD simulation of six all-atom, all-component pre-polymerization mixtures to determine the most favorable template to monomer molar ratio to be used in the preparation of the sensor.…”

Section: (A) (B)mentioning

confidence: 99%

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Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Nicholls¹,

Golker²,

Wiklander³

2022

Preprint

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The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology.

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Section: (A) (B)mentioning

confidence: 99%

Section: (A) (B)mentioning

confidence: 99%

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Nicholls¹,

Golker²,

Wiklander³

2022

Preprint

View full text Add to dashboard Cite

show abstract

“…However, its main drawback is that the diluted media leads to heterogeneous cavities based in several low-affinity interactions that might affect its selectivity as MIP. In this manner, Rebelo et al combined computationally studies with precipitation polymerization to develop a voltammetric sensor for furazolidone antibiotic [46]. Similarly, Gholivand et al prepared a MIP towards methocarbamol, which was later used as selective adsorbent to develop a molecularly imprinted solid-phase extraction, either with voltammetric or chromatographic detection [47].…”

Section: Precipitation Polymerizationmentioning

confidence: 99%

“…Reproduced with permission from Springer [77] Molecularly imprinted polymers -towards electrochemical sensors and electronic tongues Linear range LOD 4 Ref. 5 Human serum albumin (HSA) 1 "Buffer" refers to sensors that have only been tested in buffered media with stock solutions, "spiked" to sensors that have been tested in spiked real samples, "real" to sensors which performance has been satisfactorily validated in real samples, and "NA" to sensors that were tested in real samples, but its performance not benchmarked mixed with graphite and MWCNTs to obtain the CPE, which was used to measure the content of furazolidone in tap and river water samples without spiking or doing any pretreatment [46]. In a similar approach, a MIP-based impedimetric sensor was developed for the detection of N-nitrosodimethylamine (NDMA) in tap water [67], choosing impedimetric measurements over voltammetric given its higher sensitivity.…”

Section: Environmentalmentioning

confidence: 99%

Molecularly imprinted polymers - towards electrochemical sensors and electronic tongues

2021

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Molecularly imprinted polymers (MIPs) are artificially synthesized materials to mimic the molecular recognition process of biological macromolecules such as substrate-enzyme or antigen-antibody. The combination of these biomimetic materials with electrochemical techniques has allowed the development of advanced sensing devices, which significantly improve the performance of bare or catalyst-modified sensors, being able to unleash new applications. However, despite the high selectivity that MIPs exhibit, those can still show some cross-response towards other compounds, especially with chemically analogous (bio)molecules. Thus, the combination of MIPs with chemometric methods opens the room for the development of what could be considered a new type of electronic tongues, i.e. sensor array systems, based on its usage. In this direction, this review provides an overview of the more common synthetic approaches, as well as the strategies that can be used to achieve the integration of MIPs and electrochemical sensors, followed by some recent examples over different areas in order to illustrate the potential of such combination in very diverse applications.

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“…It obtained the theoretical parameters of intermolecular interactions and provided a reliable theoretical basis for the interaction between the template and the monomer. Similar molecular simulations of combining DFT and MD methods had been used in furazolidone [108] and kojic acid [109] imprinted polymer designs. Another work had applied the COMPASS force field in MD simulation to calculate the intermolecular interactions of ibuprofen, naproxen, and The key to the selectivity and enrichment ability of MIPs lies in the formation of a stable complex between the template and the functional monomer.…”

Section: Computational Simulation and Design Of New Mipsmentioning

confidence: 99%

A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods

Liu

Wang

et al. 2021

Polymers

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Molecularly imprinted polymers (MIPs) are obtained by initiating the polymerization of functional monomers surrounding a template molecule in the presence of crosslinkers and porogens. The best adsorption performance can be achieved by optimizing the polymerization conditions, but this process is time consuming and labor-intensive. Theoretical calculation based on calculation simulations and intermolecular forces is an effective method to solve this problem because it is convenient, versatile, environmentally friendly, and inexpensive. In this article, computational simulation modeling methods are introduced, and the theoretical optimization methods of various molecular simulation calculation software for preparing molecularly imprinted polymers are proposed. The progress in research on and application of molecularly imprinted polymers prepared by computational simulations and computational software in the past two decades are reviewed. Computer molecular simulation methods, including molecular mechanics, molecular dynamics and quantum mechanics, are universally applicable for the MIP-based materials. Furthermore, the new role of computational simulation in the future development of molecular imprinting technology is explored.

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Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach

Cited by 45 publications

References 57 publications

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Molecularly imprinted polymers - towards electrochemical sensors and electronic tongues

A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods

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